RefMet Compound Details

RefMet ID	RM0155229
MW structure	50138 (View MW Metabolite Database details)
RefMet name	Glutaryl-CoA
Alternative name	CoA DC5:0
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC( =O)CCCC(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 5:1;O2	View other entries in RefMet with this sum composition
Exact mass	881.146914 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C26H42N7O19P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51- 53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,4 4,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
InChIKey	SYKWLIJQEHRDNH-CKRMAKSASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	3081383
ChEBI ID	15524
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Glutaryl-CoA

Rxn ID	KEGG Reaction	Enzyme
R01933	2-Oxoadipate + CoA + NAD+ <=> Glutaryl-CoA + CO2 + NADH + H+	2-oxoadipate dehydrogenase complex
R02487	Glutaryl-CoA + FAD <=> FADH2 + Crotonoyl-CoA + CO2	glutaryl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase (decarboxylating)
R02488	Glutaryl-CoA + Electron-transferring flavoprotein <=> Crotonoyl-CoA + Reduced electron-transferring flavoprotein + CO2	glutaryl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase (decarboxylating)

Table of KEGG human pathways containing Glutaryl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00310	Lysine degradation	2
hsa00380	Tryptophan metabolism	2
hsa00071	Fatty acid degradation	1